3-cyclobutyl-1H-1,2,4-triazole

• ChemBase ID: 57518
• Molecular Formular: C6H9N3
• Molecular Mass: 123.15576
• Monoisotopic Mass: 123.0796473
• SMILES: [nH]1nc(nc1)C1CCC1
• Canonical SMILES: C1CC(C1)c1n[nH]cn1
• InChI: InChI=1S/C6H9N3/c1-2-5(3-1)6-7-4-8-9-6/h4-5H,1-3H2,(H,7,8,9)
• InChIKey: GUXDCSDPNPVZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclobutyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclobutyl-1H-1,2,4-triazole
• Synonyms: 3-Cyclobutyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 1199215-93-4
• MDL Number: MFCD13188588
• PubChem SID: 162062281
• PubChem CID: 19067937

CALCULATED PROPERTIES

• Acid pKa: 11.964377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2548907
• LogD (pH = 7.4): 1.2526293
• Log P: 1.2551425
• Molar Refractivity: 35.5441 cm^3
• Polarizability: 12.821093 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false